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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-2236.072592
Energy at 298.15K-2236.073503
HF Energy-2235.898828
Nuclear repulsion energy35.230520
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2283 2146 69.61      
2 A1 960 903 33.70      
3 E 2295 2158 119.86      
3 E 2295 2158 119.86      
4 E 1048 986 14.50      
4 E 1048 986 14.50      

Unscaled Zero Point Vibrational Energy (zpe) 4964.4 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4668.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/cc-pVDZ
ABC
3.78414 3.78414 3.46565

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.268 -0.765
H3 1.098 -0.634 -0.765
H4 -1.098 -0.634 -0.765

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51821.51821.5182
H21.51822.19692.1969
H31.51822.19692.1969
H41.51822.19692.1969

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.696 H2 As1 H4 92.696
H3 As1 H4 92.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability